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Astemizole

C28H31FN4O — CID 2247

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Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-[(4-fluorophenyl)methyl]-N-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]benzimidazol-2-amine
SMILESCOc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C28H31FN4O/c1-34-25-12-8-21(9-13-25)14-17-32-18-15-24(16-19-32)30-28-31-26-4-2-3-5-27(26)33(28)20-22-6-10-23(29)11-7-22/h2-13,24H,14-20H2,1H3,(H,30,31)
InChIKeyGXDALQBWZGODGZ-UHFFFAOYSA-N
MW458.58 g/mol
LogP5.35
Rot. Bonds8

About Astemizole

Astemizole (PubChem CID 2247) has the molecular formula C28H31FN4O and a molecular weight of 458.58 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-N-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]benzimidazol-2-amine.

Molecular Properties

Compound NameAstemizole
PubChem CID2247
Molecular FormulaC28H31FN4O
Molecular Weight458.58 g/mol
Exact Mass458.25
IUPAC Name1-[(4-fluorophenyl)methyl]-N-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]benzimidazol-2-amine
SMILESCOc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C28H31FN4O/c1-34-25-12-8-21(9-13-25)14-17-32-18-15-24(16-19-32)30-28-31-26-4-2-3-5-27(26)33(28)20-22-6-10-23(29)11-7-22/h2-13,24H,14-20H2,1H3,(H,30,31)
InChIKeyGXDALQBWZGODGZ-UHFFFAOYSA-N
XLogP5.35
TPSA42.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.58
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Ly-2623091
CID 42636651
Metodesnitazene
CID 26412
Deltarasin
CID 73292904
1-(4-methoxyphenyl)-N-[(4-propan-2-ylphenyl)methyl]benzimidazol-5-amine
CID 3697969
Pyrimido(1,2-a)benzimidazole, 1,4-dihydro-4-(4-methoxyphenyl)-2-methyl-
CID 3074967
5-(4-methoxyphenyl)-1-phenyl-1H-1,3-benzodiazole
CID 5329338
1-phenyl-5-{4-[2-(piperidin-1-yl)ethoxy]phenyl}-1H-1,3-benzodiazole
CID 5329412
[1-[(4-fluorophenyl)methyl]-1H-benzimidazol-2-yl][1-[2-(4-methoxyphenyl)ethyl]-4-piperidinyl]methanone
CID 10917690
N-(2-(isopropylamino)-1-methyl-1H-benzo[d]imidazol-6-yl)-2-(4-(trifluoromethyl)phenoxy)acetamide
CID 11188955

Frequently Asked Questions

What is the IUPAC name of Astemizole?
The IUPAC name of Astemizole (CID 2247) is 1-[(4-fluorophenyl)methyl]-N-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]benzimidazol-2-amine.
What is the SMILES notation for Astemizole?
The canonical SMILES for Astemizole is COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1.
What is the InChIKey of Astemizole?
The InChIKey is GXDALQBWZGODGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN4O/c1-34-25-12-8-21(9-13-25)14-17-32-18-15-24(16-19-32)30-28-31-26-4-2-3-5-27(26)33(28)20-22-6-10-23(29)11-7-22/h2-13,24H,14-20H2,1H3,(H,30,31).
What are the key properties of Astemizole?
Astemizole has a molecular weight of 458.58 g/mol, XLogP of 5.35, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for Astemizole is sourced from PubChem (CID 2247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

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